| 202 |
|
|
| 203 |
|
} |
| 204 |
|
|
| 205 |
– |
struct BendLessThan : public std::binary_function<IntTuple4, IntTuple4, bool> { |
| 206 |
– |
bool operator()(IntTuple3 b1, IntTuple3 b2) { |
| 207 |
– |
return b1.first < b2.first |
| 208 |
– |
|| (!(b2.first < b1.first) && b1.second < b2.second) |
| 209 |
– |
|| (!(b2.first < b1.first) && !(b2.second < b2.second) && b1.third < b2.third); |
| 210 |
– |
} |
| 211 |
– |
}; |
| 212 |
– |
|
| 205 |
|
void MoleculeStamp::checkBends() { |
| 206 |
|
for(int i = 0; i < getNBends(); ++i) { |
| 207 |
|
BendStamp* bendStamp = getBendStamp(i); |
| 249 |
|
} |
| 250 |
|
|
| 251 |
|
|
| 252 |
< |
std::set<IntTuple3, BendLessThan> allBends; |
| 253 |
< |
std::set<IntTuple3, BendLessThan>::iterator iter; |
| 252 |
> |
std::set<IntTuple3> allBends; |
| 253 |
> |
std::set<IntTuple3>::iterator iter; |
| 254 |
|
for(int i = 0; i < getNBends(); ++i) { |
| 255 |
|
BendStamp* bendStamp= getBendStamp(i); |
| 256 |
|
std::vector<int> bend = bendStamp->getMembers(); |
| 336 |
|
} |
| 337 |
|
|
| 338 |
|
} |
| 347 |
– |
|
| 348 |
– |
struct TorsionLessThan : public std::binary_function<IntTuple4, IntTuple4, bool> { |
| 349 |
– |
bool operator()(IntTuple4 t1, IntTuple4 t2) { |
| 350 |
– |
|
| 351 |
– |
return t1.first < t2.first |
| 352 |
– |
|| (!(t2.first < t1.first) && t1.second < t2.second) |
| 353 |
– |
|| (!(t2.first < t1.first) && !(t2.second < t2.second) && t1.third < t2.third) |
| 354 |
– |
||(!(t2.first < t1.first) && !(t2.second < t2.second) && !(t2.third < t1.third) && t1.fourth < t2.fourth); |
| 355 |
– |
} |
| 339 |
|
|
| 357 |
– |
|
| 358 |
– |
|
| 359 |
– |
}; |
| 360 |
– |
|
| 361 |
– |
|
| 340 |
|
void MoleculeStamp::checkTorsions() { |
| 341 |
|
for(int i = 0; i < getNTorsions(); ++i) { |
| 342 |
|
TorsionStamp* torsionStamp = getTorsionStamp(i); |
| 363 |
|
} |
| 364 |
|
} |
| 365 |
|
|
| 366 |
< |
std::set<IntTuple4, TorsionLessThan> allTorsions; |
| 367 |
< |
std::set<IntTuple4, TorsionLessThan>::iterator iter; |
| 366 |
> |
std::set<IntTuple4> allTorsions; |
| 367 |
> |
std::set<IntTuple4>::iterator iter; |
| 368 |
|
for(int i = 0; i < getNTorsions(); ++i) { |
| 369 |
|
TorsionStamp* torsionStamp= getTorsionStamp(i); |
| 370 |
|
std::vector<int> torsion = torsionStamp->getMembers(); |
